#
#     Copyright (C) 1999-2004  Liz Potterton, Peter Briggs
#
#     This code is distributed under the terms and conditions of the
#     CCP4 Program Suite Licence Agreement as a CCP4 Library.
#     A copy of the CCP4 licence can be obtained by writing to the
#     CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
#
#CCP4i_cvs_Id $Id$
#===========================================================================
#
# prephadata.script
#
#===========================================================================

# Run revise to convert anomalous data and ecalc to convert Fs to Is

  if [StringSame $REVISE_INPUT MADFS MADDS ] {

    set HKL_REVISE [GetTmpFileName -ext mtz_revise ]

# Generate names for output labels
    set mod "mod_"
    if { [StringSame $REVISE_INPUT MADFS] } {
      for { set n 1 } { $n <= $N_WAVELENGTHS } { incr n } {
        append  FPHMp($n)  $mod $FPHp($n)
        append  SIGFPHMp($n)  $mod $SIGFPHp($n)
        append  FPHMm($n)  $mod $FPHm($n)
        append  SIGFPHMm($n)  $mod $SIGFPHm($n)
      }
    } else {
      for { set n 1 } { $n <= $N_WAVELENGTHS } { incr n } {
        append  FPHM($n)  $mod $FPH($n)
        append  SIGFPHM($n)  $mod $SIGFPH($n)
        append  DPHM($n)  $mod $DPH($n)
        append  SIGDPHM($n)  $mod $SIGDPH($n)
      }
    }

    set FM FM
    set SIGFM SIGFM

    CreateComScript revise revise_script

    set status [Execute "revise HKLIN \"$MTZIN\" HKLOUT \"$HKL_REVISE\""  \
                  $revise_script program_status report ]

# Set output column label names - and set input FPH/SIGFPH for ecalc
    unset FPH
    unset SIGFPH
    set FPH FM
    set SIGFPH SIGFM

  } else {
    unset FPH
    unset SIGFPH

    if {![StringSame $REVISE_INPUT NATIVE]} {
      set FPH $ECALC_FPH
      set SIGFPH $ECALC_SIGFPH
    }
    set HKL_REVISE $MTZIN

  }

#--------------------------------------------------------ECALC normalisation

  if { [StringSame $REVISE_OUTPUT RANTAN] }  {

    set HKL_ECALC [GetTmpFileName -ext mtz_ecalc ]
    if [StringSame $REVISE_INPUT MADFS MADDS ] {
      set LABIN "FP SIGFP"
      set FP FM
      set SIGFP SIGFM
    } elseif [StringSame $REVISE_INPUT SADFS ] {
      set LABIN "FP SIGFP FPH SIGFPH"
      set FPH $FPHp0
      set SIGFPH $SIGFPHp0
      set FP $FPHm0
      set SIGFP $SIGFPHm0
    } elseif [StringSame $REVISE_INPUT SADDS ] {
      set LABIN "DPH SIGDPH"
      unset DPH
      unset SIGDPH
      set DPH $ECALC_DPH0
      set SIGDPH $ECALC_SIGDPH0
    } elseif [StringSame $REVISE_INPUT NATIVE ] {
      set LABIN "FP SIGFP"
    } else {
      set LABIN "FP SIGFP FPH SIGFPH"
    }

# Script expects the root name of the output labels and will build 
# labout statement from them
    set LABOUT "E"
    set E E
      
    CreateComScript ecalc ecalc_script

    set status [Execute "ecalc HKLIN \"$HKL_REVISE\" HKLOUT \"$HKL_ECALC\""  \
                  $ecalc_script program_status report ]

  } else {
    set HKL_ECALC $HKL_REVISE
  }

#-------------------------------------------------------Convert to shelx

  if { [StringSame $REVISE_OUTPUT SHELX SHELXD ]  } {


  if [StringSame $REVISE_INPUT MADFS MADDS ] {
    set LABIN "FP SIGFP"
    set FP FM
    set SIGFP SIGFM
  } elseif { [StringSame $REVISE_INPUT SADFS] } {
    set LABIN "FPH SIGFPH FP SIGFP"
    set FPH $FPHp0
    set SIGFPH $SIGFPHp0
    set FP $FPHm0
    set SIGFP $SIGFPHm0
  } elseif { [StringSame $REVISE_INPUT SADDS] } {
    set LABIN "DP SIGDP"
    unset DP
    unset SIGDP
    set DP $ECALC_DPH0
    set SIGDP $ECALC_SIGDPH0
  } elseif { [StringSame $REVISE_INPUT SIR] } {
    set LABIN "FPH SIGFPH FP SIGFP"
  } elseif { [StringSame $REVISE_INPUT NATIVE] } {
    set LABIN "FP SIGFP"
  }

  if { [StringSame $REVISE_OUTPUT SHELX ]  } {
    set OUTPUT_FORMAT SHELX
  }

  if { [StringSame $REVISE_OUTPUT SHELXD ]  } {
    if [StringSame $REVISE_INPUT SADFS SADDS ] {
      set OUTPUT_FORMAT SHELXDA
    } else {
      set OUTPUT_FORMAT SHELXD
    }
  }

  CreateComScript  mtz2various export_script

  set status [Execute "[BinPath mtz2various] HKLIN \"$HKL_ECALC\" HKLOUT \"$HKLOUT\"" \
                $export_script program_status report ]

  } elseif { [info exists MTZOUT] } {

    MoveFile $HKL_ECALC $MTZOUT

  }